(3S)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethylmorpholine

• ChemBase编号: 727169
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: n1c(noc1C1CCCC1)CN1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C14H23N3O2/c1-2-12-10-18-8-7-17(12)9-13-15-14(19-16-13)11-5-3-4-6-11/h11-12H,2-10H2,1H3/t12-/m0/s1
• InChIKey: YRONHULMUWEYLG-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethylmorpholine
• IUPAC传统名: (3S)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethylmorpholine
• 别名: (3S)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5169322
• LogD (pH = 7.4): 2.5700693
• Log P: 2.5707908
• 摩尔折射率: 73.7867 cm^3
• 极化性: 28.232983 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.02
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4